tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H27F3N4O5 — CID 167470539

About tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167470539) has the molecular formula C24H27F3N4O5 and a molecular weight of 508.50 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 167470539
• Molecular Formula: C24H27F3N4O5
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.19
• IUPAC Name: tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)n(CC(F)(F)F)c(=O)n3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C24H27F3N4O5/c1-23(2,3)36-22(35)29-10-8-14(9-11-29)15-4-5-16-18(12-15)30(13-24(25,26)27)21(34)31(16)17-6-7-19(32)28-20(17)33/h4-5,8,12,17H,6-7,9-11,13H2,1-3H3,(H,28,32,33)
• InChIKey: CMKQOHAAQKWJTP-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167470539) is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)n(CC(F)(F)F)c(=O)n3C2CCC(=O)NC2=O)CC1.

What is the InChIKey of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is CMKQOHAAQKWJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O5/c1-23(2,3)36-22(35)29-10-8-14(9-11-29)15-4-5-16-18(12-15)30(13-24(25,26)27)21(34)31(16)17-6-7-19(32)28-20(17)33/h4-5,8,12,17H,6-7,9-11,13H2,1-3H3,(H,28,32,33).

What are the key properties of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 508.50 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167470539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).